MMsINC Database Search


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MMsINC code: MMs02230630

Type: Ionized
Formula: C₂₀H₂₄NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9079 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.75785	SlogP: 1.4543	Reactive groups: 0

Topological Properties
Globularity: 0.11715	Sterimol/B1: 3.78573	Sterimol/B2: 4.04657	Sterimol/B3: 5.34527
Sterimol/B4: 6.58924	Sterimol/L: 15.3518

Surface and Volume Properties
Accessible surface: 594.432	Positive charged surface: 417.317	Negative charged surface: 177.115	Volume: 332.875
Hydrophobic surface: 506.152	Hydrophilic surface: 88.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02230629
NCID-ZINC01570234